S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate

C13H18O4S — CID 171875512

IUPACS-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(C)cc(O)c1
InChIInChI=1S/C13H18O4S/c1-8-5-10(7-11(15)6-8)13(17)12(16)3-4-18-9(2)14/h5-7,12-13,15-17H,3-4H2,1-2H3
InChIKeyNHTURPLFGCVVEB-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.76
Rot. Bonds5

About S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate

S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate (PubChem CID 171875512) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate
PubChem CID171875512
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC NameS-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate
SMILESCC(=O)SCCC(O)C(O)c1cc(C)cc(O)c1
InChIInChI=1S/C13H18O4S/c1-8-5-10(7-11(15)6-8)13(17)12(16)3-4-18-9(2)14/h5-7,12-13,15-17H,3-4H2,1-2H3
InChIKeyNHTURPLFGCVVEB-UHFFFAOYSA-N
XLogP1.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[3,4-dihydroxy-4-(2,4,6-trimethylphenyl)butyl] ethanethioate
CID 171875724
S-[4-(3,5-difluoro-4-hydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875845
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
1-(3-hydroxy-5-methylphenyl)propane-1,2,3-triol
CID 170817493
S-[3,4-dihydroxy-4-(3-propan-2-ylphenyl)butyl] ethanethioate
CID 171875723
S-[4-(2-aminopyrimidin-5-yl)-3,4-dihydroxybutyl] ethanethioate
CID 171875400
S-[3,4-dihydroxy-4-[4-(methoxymethyl)phenyl]butyl] ethanethioate
CID 171875809
S-[4-(2,6-dihydroxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875474
S-[3-(3-fluoro-5-hydroxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821532
S-[4-[4-(aminomethyl)phenyl]-3,4-dihydroxybutyl] ethanethioate
CID 171875609
S-[4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875935
S-[4-(3,4-dimethoxyphenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876182

Frequently Asked Questions

What is the IUPAC name of S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate?
The IUPAC name of S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate (CID 171875512) is S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate.
What is the SMILES notation for S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate?
The canonical SMILES for S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate is CC(=O)SCCC(O)C(O)c1cc(C)cc(O)c1.
What is the InChIKey of S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate?
The InChIKey is NHTURPLFGCVVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-8-5-10(7-11(15)6-8)13(17)12(16)3-4-18-9(2)14/h5-7,12-13,15-17H,3-4H2,1-2H3.
What are the key properties of S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate?
S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate has a molecular weight of 270.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3,4-dihydroxy-4-(3-hydroxy-5-methylphenyl)butyl] ethanethioate is sourced from PubChem (CID 171875512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).